4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-thiophen-3-ylmethylideneamino]benzamide
Formula:C23H17N3O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-thiophen-3-ylmethylideneamino]benzamide is a drug-like molecule.
| MolName | 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-thiophen-3-ylmethylideneamino]benzamide |
| MolecularFormula | C23H17N3O3S2 |
| Smiles | O=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)N/N=C\c1cscc1 |
| InChI | InChI=1S/C23H17N3O3S2/c27-23(25-24-13-17-11-12-30-15-17)19-9-7-16(8-10-19)14-26-20-5-1-3-18-4-2-6-21(22(18)20)31(26,28)29/h1-13,15H,14H2,(H,25,27) |
| InChIK | UOALBDZBYDATSJ-UHFFFAOYSA-N |
| TotalMolweight | 447.538 |
| Molweight | 447.538 |
| MonoisotopicMass | 447.071132 |
| CLogP | 4.581 |
| CLogS | -6.907 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 316.43 |
| Relative PSA | 0.27968 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | 1.3289 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-thiophen-3-ylmethylideneamino]benzamide | 2 - 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-thiophen-3-ylmethylideneamino]benzamide
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